(1R,2S,6S,7R)-10-benzhydrylidene-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C29H22ClNO3 — CID 98208339

IUPAC(1R,2S,6S,7R)-10-benzhydrylidene-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H22ClNO3/c1-34-23-15-12-19(30)16-22(23)31-28(32)26-20-13-14-21(27(26)29(31)33)25(20)24(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-16,20-21,26-27H,1H3/t20-,21-,26-,27-/m0/s1
InChIKeyPMCHHCDXVNGUTR-YDNHHRFVSA-N
MW467.95 g/mol
LogP5.77
Rot. Bonds4

About (1R,2S,6S,7R)-10-benzhydrylidene-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7R)-10-benzhydrylidene-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98208339) has the molecular formula C29H22ClNO3 and a molecular weight of 467.95 g/mol. Its IUPAC name is (1R,2S,6S,7R)-10-benzhydrylidene-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-10-benzhydrylidene-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98208339
Molecular FormulaC29H22ClNO3
Molecular Weight467.95 g/mol
Exact Mass467.13
IUPAC Name(1R,2S,6S,7R)-10-benzhydrylidene-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H22ClNO3/c1-34-23-15-12-19(30)16-22(23)31-28(32)26-20-13-14-21(27(26)29(31)33)25(20)24(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-16,20-21,26-27H,1H3/t20-,21-,26-,27-/m0/s1
InChIKeyPMCHHCDXVNGUTR-YDNHHRFVSA-N
XLogP5.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,6S,7R)-10-benzhydrylidene-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98208340
10-[bis(4-methoxyphenyl)methylidene]-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21370458
(1R,2S,6R,7S)-10-benzhydrylidene-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1040305
(1S,2S,6R,7S)-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309455
methyl 2-[(1S,2S,6S,7S)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98070856
(1S,2S,6R,7S)-4-(2,4-dichlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126372193
(1R,2S,6R,7R)-10-benzhydrylidene-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98198996
(1R,2R,6R,7R)-10-benzhydrylidene-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98198997
(3aS,4S,8aR,8bS)-4-benzoyl-2-(5-chloro-2-methoxyphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 99982806
(1S,2S,6R,7R)-4-(5-chloro-2-methoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 1309360
(1S,2R,6S,7S)-4-(5-chloro-2-methoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98093300
(1S,2R,6R,7S)-4-(5-chloro-2-methylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98204395

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-10-benzhydrylidene-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-10-benzhydrylidene-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98208339) is (1R,2S,6S,7R)-10-benzhydrylidene-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-10-benzhydrylidene-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-10-benzhydrylidene-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,2S,6S,7R)-10-benzhydrylidene-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is PMCHHCDXVNGUTR-YDNHHRFVSA-N. The full InChI is InChI=1S/C29H22ClNO3/c1-34-23-15-12-19(30)16-22(23)31-28(32)26-20-13-14-21(27(26)29(31)33)25(20)24(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-16,20-21,26-27H,1H3/t20-,21-,26-,27-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-10-benzhydrylidene-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-10-benzhydrylidene-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 467.95 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-10-benzhydrylidene-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98208339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).